5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione

C19H10N4O3 — CID 67807092

IUPAC5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c3cccn(O)c-3nc1c1[nH]c3ccccc3c21
InChIInChI=1S/C19H10N4O3/c24-18-13-11-8-4-1-2-6-10(8)20-15(11)16-12(14(13)19(25)22-18)9-5-3-7-23(26)17(9)21-16/h1-7,20,26H,(H,22,24,25)
InChIKeyMTYAIGZMEACLIV-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.90
Rot. Bonds

About 5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione

5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 67807092) has the molecular formula C19H10N4O3 and a molecular weight of 342.31 g/mol. Its IUPAC name is 5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione
PubChem CID67807092
Molecular FormulaC19H10N4O3
Molecular Weight342.31 g/mol
Exact Mass342.08
IUPAC Name5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c3cccn(O)c-3nc1c1[nH]c3ccccc3c21
InChIInChI=1S/C19H10N4O3/c24-18-13-11-8-4-1-2-6-10(8)20-15(11)16-12(14(13)19(25)22-18)9-5-3-7-23(26)17(9)21-16/h1-7,20,26H,(H,22,24,25)
InChIKeyMTYAIGZMEACLIV-UHFFFAOYSA-N
XLogP2.90
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 67807092) is 5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione is O=C1NC(=O)c2c1c1c3cccn(O)c-3nc1c1[nH]c3ccccc3c21.
What is the InChIKey of 5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is MTYAIGZMEACLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N4O3/c24-18-13-11-8-4-1-2-6-10(8)20-15(11)16-12(14(13)19(25)22-18)9-5-3-7-23(26)17(9)21-16/h1-7,20,26H,(H,22,24,25).
What are the key properties of 5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione?
5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 342.31 g/mol, XLogP of 2.90, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,3,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 67807092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).